N6-(2-methoxyethyl)-N5-methyl-N5-[3-(piperidin-1-yl)propyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 401781
• 分子式: C16H27N7O2
• 平均质量: 349.43128
• 单一同位素质量: 349.22262314
• SMILES: c12nc(c(nc1non2)NCCOC)N(CCCN1CCCCC1)C
• Canonical SMILES: COCCNc1nc2nonc2nc1N(CCCN1CCCCC1)C
• InChI: InChI=1S/C16H27N7O2/c1-22(8-6-11-23-9-4-3-5-10-23)16-15(17-7-12-24-2)18-13-14(19-16)21-25-20-13/h3-12H2,1-2H3,(H,17,18,20)
• InChIKey: AJJYJKIATJFWHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-(2-methoxyethyl)-N5-methyl-N5-[3-(piperidin-1-yl)propyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N6-(2-methoxyethyl)-N5-methyl-N5-[3-(piperidin-1-yl)propyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N'-(2-methoxyethyl)-N-methyl-N-[3-(1-piperidinyl)propyl][1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 16.92375
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.0522068
• LogD (pH = 7.4): -0.5010617
• Log P: 1.1896647
• 摩尔折射率: 102.286 cm^3
• 极化性: 35.786686 Å^3
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.2
• LOG S: -2.37
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 8